3D structure for METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE (DB04773)

49867580
  -OEChem-10051720413D

42 41  0     1  0  0  0  0  0999 V2000
    0.0222    1.9982   -0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -0.0960   -0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -0.5804   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    0.1552    0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    1.4874    1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -3.4170    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -1.4579    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    2.3646    0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3993    2.0884   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -1.5049   -0.7448 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7155   -2.2023   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    3.8411    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    0.6209    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    1.2288   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    0.7753   -0.4381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9693   -1.8170   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    1.5735    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350    0.8571   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -2.2799    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -3.6351    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    1.7716    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    2.6274    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    2.4127   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -1.8594    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -3.2282   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -1.6803   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    4.4572    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228    4.1735    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    4.0360    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    2.1344   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    0.4384   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    1.3778    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -1.4655   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -2.8915   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -1.3051   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581    0.2282   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    1.8855   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980    0.4843   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -0.6099    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -4.5624    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -2.8129    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -3.7424    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04773

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WGAHBMKAEWUQKL-OPRDCNLKSA-N/SDF?record_type=3d

> <SMILES>
[H][C@](C)(O)CC(=O)O[C@]([H])(C)CC(=O)O[C@]([H])(C)CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1

> <INCHI_KEY>
WGAHBMKAEWUQKL-OPRDCNLKSA-N

> <FORMULA>
C13H22O7

> <MOLECULAR_WEIGHT>
290.3096

> <EXACT_MASS>
290.136553058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.675958941544693e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
29.956990091582355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-4-{[(2R)-4-methoxy-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3R)-3-hydroxybutanoate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.31381830733333305

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.407216648531545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6206834379323016

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
68.177

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE (DB04773)

Structure for METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE (DB04773)